为了实现纳米材料的应用，人们开始利用特殊DNA片段的分子识别能力来对金纳米颗粒进行可控自组装。组装过程中的一个关键因素是金纳米颗粒与非Watson−Crick碱基对的相互作用，同时，由于自组装功能化材料在生物和医药方面有着潜在的应用，它们的生物安全性受到很大关注。深入认识亚纳米尺寸的金团簇与非Watson−Crick碱基对的结构和特性，对于实现这些金纳米材料的可控自组装、以及了解组装而成的功能化材料的生物安全性具有重要意义。我们计划利用含相对论的量子化学计算结合光电子能谱实验来寻找亚纳米尺寸的金团簇-非Watson−Crick碱基对复合物的最优结构，在此基础上研究它们的相互作用，认识其成键规律、电子、质子转移特性以及结构和特性的尺寸效应等，有助于我们去了解金团簇对DNA分子片段选择性规律，为可控自组装功能化材料的制备以及认识其生物安全性提供有价值的信息。

In order to develop useful nanomaterials, special DNA and DNA oligonuleotides have been used for controllable assembling of gold nanoparticles, into macroscopic structures. One important factor that affects the self-assembly of nanoparticles is the interaction between nanoparticles and non-Watson-Crick base-pairs. Besides, the safety of self-assembled functional materials on biological systems has attracted special attention because of their potential applications in biology and medicine. Investigation on the interactions of gold with DNA bases is important for both development of self-assembled materials and understanding the safety of these materials on biological systems. We plan to search for the global minimum of gold clusters-non Watson-Crick base-pairs using combined anion photoelectron spectroscopy and relativistic quantum chemical methods, then study the interactions of these clusters with non- Watson-Crick base-pairs, in order to explore bonding rule, electron and proton transfer properties, the structures and properties following the change of cluster dimension for these complexes. We hope that will be helpful for understanding the selectivity of these gold clusters for DNA sequences and will provide valuable information for the development of self-assembled functional materials from theoretical point of view.